[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate

C31H35NO15 — CID 102245248

About [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate

[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate (PubChem CID 102245248) has the molecular formula C31H35NO15 and a molecular weight of 661.61 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate.

Molecular Properties

• Compound Name: [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
• PubChem CID: 102245248
• Molecular Formula: C31H35NO15
• Molecular Weight: 661.61 g/mol
• Exact Mass: 661.20
• IUPAC Name: [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
• SMILES: CC(=O)OC[C@H]1O[C@H](C[C@@H](C(=O)O[C@@H]2C(=O)OCC2(C)C)N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H35NO15/c1-14(33)41-12-22-24(44-16(3)35)25(45-17(4)36)23(43-15(2)34)21(46-22)11-20(29(39)47-26-30(40)42-13-31(26,5)6)32-27(37)18-9-7-8-10-19(18)28(32)38/h7-10,20-26H,11-13H2,1-6H3/t20-,21+,22+,23-,24+,25+,26+/m0/s1
• InChIKey: LBHSMRFAFGNNFR-BDBFOWHMSA-N
• XLogP: 0.66
• TPSA: 204.41 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?

The IUPAC name of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate (CID 102245248) is [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate.

What is the SMILES notation for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?

The canonical SMILES for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate is CC(=O)OC[C@H]1O[C@H](C[C@@H](C(=O)O[C@@H]2C(=O)OCC2(C)C)N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?

The InChIKey is LBHSMRFAFGNNFR-BDBFOWHMSA-N. The full InChI is InChI=1S/C31H35NO15/c1-14(33)41-12-22-24(44-16(3)35)25(45-17(4)36)23(43-15(2)34)21(46-22)11-20(29(39)47-26-30(40)42-13-31(26,5)6)32-27(37)18-9-7-8-10-19(18)28(32)38/h7-10,20-26H,11-13H2,1-6H3/t20-,21+,22+,23-,24+,25+,26+/m0/s1.

What are the key properties of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?

[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate has a molecular weight of 661.61 g/mol, XLogP of 0.66, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 102245248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).